Chlorine in PDB 3biz: WEE1 Kinase Complex with Inhibitor PD331618

All present enzymatic activity of WEE1 Kinase Complex with Inhibitor PD331618:
2.7.10.2;

The structure of WEE1 Kinase Complex with Inhibitor PD331618, PDB code: 3biz was solved by C.J.Squire, J.M.Dickson, I.Ivanovic, E.N.Baker, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.75 / 2.20
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.859, 68.859, 156.238, 90.00, 90.00, 90.00
R / Rfree (%)	18.9 / 24.7

The binding sites of Chlorine atom in the WEE1 Kinase Complex with Inhibitor PD331618 (pdb code 3biz). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the WEE1 Kinase Complex with Inhibitor PD331618, PDB code: 3biz:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the WEE1 Kinase Complex with Inhibitor PD331618


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of WEE1 Kinase Complex with Inhibitor PD331618 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1 b:33.5 occ:1.00 N A:SER430 3.3 31.1 1.0 OG A:SER430 3.5 38.6 1.0 NH2 A:ARG481 3.6 39.7 1.0 CD A:PRO429 3.7 30.4 1.0 CB A:SER430 3.7 35.0 1.0 O A:HOH701 3.7 42.3 1.0 N A:PRO429 3.8 31.8 1.0 O A:HOH597 3.8 28.8 1.0 NH1 A:ARG481 3.9 44.5 1.0 CB A:PRO429 4.0 31.2 1.0 CD A:LYS428 4.0 30.3 1.0 CG A:LYS428 4.0 31.7 1.0 CB A:LYS428 4.1 29.7 1.0 CA A:SER430 4.1 32.4 1.0 CB A:ALA385 4.1 26.3 1.0 CG A:PRO429 4.1 31.0 1.0 C A:PRO429 4.2 31.8 1.0 CZ A:ARG481 4.2 43.7 1.0 CA A:PRO429 4.2 31.4 1.0 CE1 A:PHE482 4.4 29.9 1.0 C A:LYS428 4.5 32.1 1.0 CZ A:PHE482 4.6 29.7 1.0 CA A:LYS428 4.9 31.1 1.0

Chlorine binding site 2 out of 2 in the WEE1 Kinase Complex with Inhibitor PD331618


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of WEE1 Kinase Complex with Inhibitor PD331618 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl576 b:24.8 occ:1.00 CL1 A:61E576 0.0 24.8 1.0 C8 A:61E576 1.7 22.8 1.0 C9 A:61E576 2.6 21.0 1.0 C7 A:61E576 2.9 25.4 1.0 C2 A:61E576 3.2 27.0 1.0 O2 A:61E576 3.3 29.2 1.0 C3 A:61E576 3.4 27.7 1.0 C6 A:61E576 3.4 28.9 1.0 O A:ALA326 3.6 31.6 1.0 CB A:ALA326 3.7 28.6 1.0 ND2 A:ASN376 3.8 30.4 1.0 N A:LYS328 3.9 32.1 1.0 C A:ALA326 3.9 29.9 1.0 CG1 A:VAL313 3.9 31.3 1.0 C10 A:61E576 4.0 20.4 1.0 CB A:LYS328 4.0 32.0 1.0 CB A:ASN376 4.0 28.4 1.0 C12 A:61E576 4.1 24.3 1.0 C1 A:61E576 4.2 25.6 1.0 C A:ILE327 4.3 31.6 1.0 CG A:ASN376 4.3 30.6 1.0 N A:ILE327 4.3 30.4 1.0 N1 A:61E576 4.4 24.8 1.0 C4 A:61E576 4.4 26.4 1.0 O A:ILE374 4.4 32.8 1.0 CA A:ALA326 4.4 30.1 1.0 CA A:LYS328 4.5 33.3 1.0 C11 A:61E576 4.5 28.2 1.0 CA A:ILE327 4.5 30.8 1.0 CG2 A:VAL313 4.6 32.6 1.0 O A:HOH602 4.8 21.5 1.0 C5 A:61E576 4.9 25.8 1.0 N A:ASN376 4.9 29.3 1.0 CB A:VAL313 5.0 34.9 1.0

J.B.Smaill, H.H.Lee, B.D.Palmer, A.M.Thompson, C.J.Squire, E.N.Baker, R.J.Booth, A.Kraker, K.Hook, W.A.Denny. Synthesis and Structure-Activity Relationships of Soluble 8-Substituted 4-(2-Chlorophenyl)-9-Hydroxypyrrolo[3,4-C]Carbazole-1,3(2H, 6H)-Diones As Inhibitors of the WEE1 and CHK1 Checkpoint Kinases. Bioorg.Med.Chem.Lett. V. 18 929 2008.
ISSN: ISSN 0960-894X
PubMed: 18191399
DOI: 10.1016/J.BMCL.2007.12.046